CID 3007064

5-(3-methylisothiazol-5-yl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C6H6N4S2
SMILES
CC1=NSC(=C1)C2=NC(=S)NN2
InChI
InChI=1S/C6H6N4S2/c1-3-2-4(12-10-3)5-7-6(11)9-8-5/h2H,1H3,(H2,7,8,9,11)
InChIKey
SCOBJKMMNJKPFC-UHFFFAOYSA-N
Compound name
5-(3-methyl-1,2-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.00339 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01067 136.0
[M+Na]+ 220.99261 150.4
[M-H]- 196.99611 137.3
[M+NH4]+ 216.03721 154.2
[M+K]+ 236.96655 144.2
[M+H-H2O]+ 181.00065 130.5
[M+HCOO]- 243.00159 148.0
[M+CH3COO]- 257.01724 149.3
[M+Na-2H]- 218.97806 135.0
[M]+ 198.00284 137.6
[M]- 198.00394 137.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.